Final Magnetic Moment4.982 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.359 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density4.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + LiVO2 + V2O3 + Cr |
Band Gap0.283 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <0 0 1> | 329.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 277.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 329.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 329.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 203.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 254.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 208.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 220.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 141.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 329.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 203.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 271.6 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 280.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 141.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 235.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 277.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 141.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 282.8 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 277.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 188.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 152.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 141.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 152.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 329.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 329.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 254.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 254.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 235.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 141.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 203.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 254.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 271.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 141.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 235.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 254.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 282.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 254.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 329.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 305.0 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 203.4 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 203.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 329.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 181.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 282.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 94.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 141.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 254.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li19Ni23O42 (mp-698842) | 0.1421 | 0.000 | 3 |
Li5Ni7O12 (mp-771626) | 0.1575 | 0.015 | 3 |
Li13Ni9O22 (mp-769473) | 0.1491 | 0.008 | 3 |
Li2FeO3 (mp-774155) | 0.1584 | 0.000 | 3 |
Li17Ni11O28 (mp-761525) | 0.1466 | 0.006 | 3 |
Li5Cr2Co3O10 (mp-775237) | 0.1427 | 0.092 | 4 |
Li5V5(NiO6)2 (mp-775091) | 0.1439 | 0.091 | 4 |
Li5Mn(Ni2O5)2 (mp-853151) | 0.1422 | 0.074 | 4 |
Li5Fe2Co5O12 (mp-766146) | 0.1191 | 0.096 | 4 |
Li3Fe2CoO6 (mp-761592) | 0.1379 | 0.232 | 4 |
Te2Au (mp-1662) | 0.3794 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3386 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.2894 | 0.009 | 2 |
Sb2Te3 (mp-1080789) | 0.4431 | 0.129 | 2 |
Te2Au (mp-567525) | 0.4029 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4175 | 0.005 | 5 |
Hg (mp-982872) | 0.6548 | 0.020 | 1 |
Sb (mp-632286) | 0.5422 | 0.059 | 1 |
Bi (mp-23152) | 0.6938 | 0.000 | 1 |
Te (mp-570459) | 0.5374 | 0.044 | 1 |
Te (mp-105) | 0.5704 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv O |
Final Energy/Atom-7.0587 eV |
Corrected Energy-190.2731 eV
-190.2731 eV = -169.4096 eV (uncorrected energy) - 12.4360 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)